diethyl 2-morpholin-4-yl-4-phenyl-7-(3,3,3-trifluoropropyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate

C26H28F3N3O5 — CID 52940751

IUPACdiethyl 2-morpholin-4-yl-4-phenyl-7-(3,3,3-trifluoropropyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1CCC(F)(F)F
InChIInChI=1S/C26H28F3N3O5/c1-3-36-24(33)21-19(10-11-26(27,28)29)32-23(22(21)25(34)37-4-2)18(17-8-6-5-7-9-17)16-20(30-32)31-12-14-35-15-13-31/h5-9,16H,3-4,10-15H2,1-2H3
InChIKeyYQOCGVRFFGLKAK-UHFFFAOYSA-N
MW519.52 g/mol
LogP4.69
Rot. Bonds8

About diethyl 2-morpholin-4-yl-4-phenyl-7-(3,3,3-trifluoropropyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate

diethyl 2-morpholin-4-yl-4-phenyl-7-(3,3,3-trifluoropropyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate (PubChem CID 52940751) has the molecular formula C26H28F3N3O5 and a molecular weight of 519.52 g/mol. Its IUPAC name is diethyl 2-morpholin-4-yl-4-phenyl-7-(3,3,3-trifluoropropyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-morpholin-4-yl-4-phenyl-7-(3,3,3-trifluoropropyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
PubChem CID52940751
Molecular FormulaC26H28F3N3O5
Molecular Weight519.52 g/mol
Exact Mass519.20
IUPAC Namediethyl 2-morpholin-4-yl-4-phenyl-7-(3,3,3-trifluoropropyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1CCC(F)(F)F
InChIInChI=1S/C26H28F3N3O5/c1-3-36-24(33)21-19(10-11-26(27,28)29)32-23(22(21)25(34)37-4-2)18(17-8-6-5-7-9-17)16-20(30-32)31-12-14-35-15-13-31/h5-9,16H,3-4,10-15H2,1-2H3
InChIKeyYQOCGVRFFGLKAK-UHFFFAOYSA-N
XLogP4.69
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.52
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-morpholin-4-yl-4-phenyl-7-(3,3,3-trifluoropropyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate?
The IUPAC name of diethyl 2-morpholin-4-yl-4-phenyl-7-(3,3,3-trifluoropropyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate (CID 52940751) is diethyl 2-morpholin-4-yl-4-phenyl-7-(3,3,3-trifluoropropyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate.
What is the SMILES notation for diethyl 2-morpholin-4-yl-4-phenyl-7-(3,3,3-trifluoropropyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate?
The canonical SMILES for diethyl 2-morpholin-4-yl-4-phenyl-7-(3,3,3-trifluoropropyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate is CCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1CCC(F)(F)F.
What is the InChIKey of diethyl 2-morpholin-4-yl-4-phenyl-7-(3,3,3-trifluoropropyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate?
The InChIKey is YQOCGVRFFGLKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O5/c1-3-36-24(33)21-19(10-11-26(27,28)29)32-23(22(21)25(34)37-4-2)18(17-8-6-5-7-9-17)16-20(30-32)31-12-14-35-15-13-31/h5-9,16H,3-4,10-15H2,1-2H3.
What are the key properties of diethyl 2-morpholin-4-yl-4-phenyl-7-(3,3,3-trifluoropropyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate?
diethyl 2-morpholin-4-yl-4-phenyl-7-(3,3,3-trifluoropropyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate has a molecular weight of 519.52 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-morpholin-4-yl-4-phenyl-7-(3,3,3-trifluoropropyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate is sourced from PubChem (CID 52940751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).